Computational Chemistry Using the PC / Edition 3

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Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared toward an advanced undergraduate or introductory graduate course, this Third Edition contains revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital calculations.

With significant changes made to adjust for improved technology and increased computer literacy of today's student, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.

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Editorial Reviews

A textbook for upperclass undergraduates and beginning graduate students, but also suitable for self-study by professionals. Introduces computational chemistry, molecular orbital calculations, and molecular mechanics using a personal microcomputer. Assumes a knowledge of BASIC and mathematics up to calculus. Includes a disk containing the first seven chapters. Annotation c. Book News, Inc., Portland, OR (
From the Publisher
"…includes a wealth of computer projects, exercises…and problems to challenge any group of sharp, industrious students." (Computing, December 30, 2004)

"If one is looking for a text that introduces students to the use of computers to solve chemical problems with the intent of moving those students on to the study of molecular structure, then this is a fantastic textbook." (Journal of Chemical Education, October 2004)

"The book is a worthwhile addition for any library and will be of use for several years to come.” (Journal of Metals Online, September 1, 2004)

"…this text is a real gem...should be considered by anyone contemplating developing course material in the area of computational chemistry." (Journal of Medicinal Chemistry, May 20, 2004)

"...superbly organized, and the information is clearly presented, in a great deal of detail...very highly recommended." (Polymer News)

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Product Details

  • ISBN-13: 9780471428008
  • Publisher: Wiley, John & Sons, Incorporated
  • Publication date: 9/19/2003
  • Edition description: New Edition
  • Edition number: 3
  • Pages: 349
  • Product dimensions: 6.24 (w) x 9.11 (h) x 0.91 (d)

Meet the Author

DONALD W. ROGERS, PhD, is Professor Emeritus at Long Island University. For forty years, Professor Rogers has taught academic courses in physical chemistry, thermodynamics, general chemistry, computational chemistry, and microcomputer interfacing. He publishes regularly in the Journal of Physical Chemistry and elsewhere, and his work has been supported for the last decade by the National Science Foundation through the National Center for Supercomputing Applications.
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Table of Contents

Preface to the Third Edition
Preface to the Second Edition
Preface to the First Edition
Ch. 1 Iterative Methods 1
Ch. 2 Applications of Matrix Algebra 31
Ch. 3 Curve Fitting 59
Ch. 4 Molecular Mechanics: Basic Theory 93
Ch. 5 Molecular Mechanics II: Applications 131
Ch. 6 Huckel Molecular Orbital Theory I: Eigenvalues 169
Ch. 7 Huckel Molecular Orbital Theory II: Eigenvectors 201
Ch. 8 Self-Consistent Fields 231
Ch. 9 Semiempirical Calculations on Larger Molecules 263
Ch. 10 Ab Initio Molecular Orbital Calculations 299
Bibliography 333
App. A: Software Sources 339
Index 343
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